MMsINC Database Search


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MMsINC code: MMs03335518

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(CC)C(O)CC1(CCC)C

InChI:

InChI=1/C10H20O2/c1-4-6-10(3)7-8(11)9(5-2)12-10/h8-9,11H,4-7H2,1-3H3/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3445 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.78164	SlogP: 2.105	Reactive groups: 0

Topological Properties
Globularity: 0.180397	Sterimol/B1: 3.08445	Sterimol/B2: 3.12858	Sterimol/B3: 3.84835
Sterimol/B4: 5.39972	Sterimol/L: 11.1341

Surface and Volume Properties
Accessible surface: 400.021	Positive charged surface: 308.572	Negative charged surface: 91.4489	Volume: 193.375
Hydrophobic surface: 299.444	Hydrophilic surface: 100.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.